Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5

Saiful M. Islam, Christos D. Malliakas, Debajit Sarma, David C. Maloney, Constantinos C. Stoumpos, Oleg Y. Kontsevoi, Arthur J Freeman, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

New quaternary thioiodides Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 have been synthesized by isothermal heating as well as chemical vapor transport. Pb2BiS2I3 and Sn2BiS2I3 crystallize in the space group, Cmcm, with unit cell parameters a = 4.3214 (9), b = 14.258 (3), and c = 16.488 (3) Å a = 4.2890 (6), b = 14.121(2), and c = 16.414 (3) Å, respectively. Sn2BiSI5 adopts a unique crystal structure that crystallizes in C2/m with cell parameters a = 14.175 (3), b = 4.3985 (9), c = 21.625 (4) Å, and β = 98.90(3)°. The crystal structures of Pb2BiS2I3 and Sn2BiS2I3 are strongly anisotropic and can be described as three-dimensional networks that are composed of parallel infinite ribbons of [M4S2I4] (M = Pb, Sn, Bi) running along the crystallographic c-axis. The crystal structure of Sn2BiSI5 is a homologue of the M2BiS2I3 (M = Pb, Sn) which has two successive ribbons of [M4S2I4] separated by two interstitial (Sn1-xBixI6) octahedral units. These compounds were characterized by scanning electron microscopy, differential thermal analysis, and X-ray photoelectron spectroscopy. Pb2SbS2I3, Pb2BiS2I3, "Pb2Sb1-xBixS2I3" (x ∼ 0.4), Sn2BiS2I3 and Sn2BiSI5 are highly resistive and exhibit electrical resistivities of 3.0 G cm, 100 M cm, 65 M cm, 1.2 M cm, and 34 M cm, respectively, at room temperature. Pb2BiS2I3, Sn2BiS2I3, Pb2SbS2I3, "Pb2Sb1-xBixS2I3" (x ∼ 0.4), and Sn2BiSI5 are semiconductors with bandgaps of 1.60, 1.22, 1.92, 1.66, and 1.32 eV, respectively. The electronic band structures of Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5, calculated using density functional theory, show that all compounds are direct bandgap semiconductors.

Original languageEnglish
Pages (from-to)7332-7343
Number of pages12
JournalChemistry of Materials
Volume28
Issue number20
DOIs
Publication statusPublished - Oct 25 2016

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Crystal structure
Semiconductor materials
Energy gap
Band structure
Differential thermal analysis
Density functional theory
X ray photoelectron spectroscopy
Vapors
Heating
Scanning electron microscopy
Temperature

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

Islam, S. M., Malliakas, C. D., Sarma, D., Maloney, D. C., Stoumpos, C. C., Kontsevoi, O. Y., ... Kanatzidis, M. G. (2016). Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 Chemistry of Materials, 28(20), 7332-7343. https://doi.org/10.1021/acs.chemmater.6b02691

Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 . / Islam, Saiful M.; Malliakas, Christos D.; Sarma, Debajit; Maloney, David C.; Stoumpos, Constantinos C.; Kontsevoi, Oleg Y.; Freeman, Arthur J; Kanatzidis, Mercouri G.

In: Chemistry of Materials, Vol. 28, No. 20, 25.10.2016, p. 7332-7343.

Research output: Contribution to journalArticle

Islam, SM, Malliakas, CD, Sarma, D, Maloney, DC, Stoumpos, CC, Kontsevoi, OY, Freeman, AJ & Kanatzidis, MG 2016, 'Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 ', Chemistry of Materials, vol. 28, no. 20, pp. 7332-7343. https://doi.org/10.1021/acs.chemmater.6b02691
Islam SM, Malliakas CD, Sarma D, Maloney DC, Stoumpos CC, Kontsevoi OY et al. Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 Chemistry of Materials. 2016 Oct 25;28(20):7332-7343. https://doi.org/10.1021/acs.chemmater.6b02691
Islam, Saiful M. ; Malliakas, Christos D. ; Sarma, Debajit ; Maloney, David C. ; Stoumpos, Constantinos C. ; Kontsevoi, Oleg Y. ; Freeman, Arthur J ; Kanatzidis, Mercouri G. / Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 In: Chemistry of Materials. 2016 ; Vol. 28, No. 20. pp. 7332-7343.
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abstract = "New quaternary thioiodides Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 have been synthesized by isothermal heating as well as chemical vapor transport. Pb2BiS2I3 and Sn2BiS2I3 crystallize in the space group, Cmcm, with unit cell parameters a = 4.3214 (9), b = 14.258 (3), and c = 16.488 (3) {\AA} a = 4.2890 (6), b = 14.121(2), and c = 16.414 (3) {\AA}, respectively. Sn2BiSI5 adopts a unique crystal structure that crystallizes in C2/m with cell parameters a = 14.175 (3), b = 4.3985 (9), c = 21.625 (4) {\AA}, and β = 98.90(3)°. The crystal structures of Pb2BiS2I3 and Sn2BiS2I3 are strongly anisotropic and can be described as three-dimensional networks that are composed of parallel infinite ribbons of [M4S2I4] (M = Pb, Sn, Bi) running along the crystallographic c-axis. The crystal structure of Sn2BiSI5 is a homologue of the M2BiS2I3 (M = Pb, Sn) which has two successive ribbons of [M4S2I4] separated by two interstitial (Sn1-xBixI6) octahedral units. These compounds were characterized by scanning electron microscopy, differential thermal analysis, and X-ray photoelectron spectroscopy. Pb2SbS2I3, Pb2BiS2I3, {"}Pb2Sb1-xBixS2I3{"} (x ∼ 0.4), Sn2BiS2I3 and Sn2BiSI5 are highly resistive and exhibit electrical resistivities of 3.0 G cm, 100 M cm, 65 M cm, 1.2 M cm, and 34 M cm, respectively, at room temperature. Pb2BiS2I3, Sn2BiS2I3, Pb2SbS2I3, {"}Pb2Sb1-xBixS2I3{"} (x ∼ 0.4), and Sn2BiSI5 are semiconductors with bandgaps of 1.60, 1.22, 1.92, 1.66, and 1.32 eV, respectively. The electronic band structures of Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5, calculated using density functional theory, show that all compounds are direct bandgap semiconductors.",
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T1 - Direct Gap Semiconductors Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5

AU - Islam, Saiful M.

AU - Malliakas, Christos D.

AU - Sarma, Debajit

AU - Maloney, David C.

AU - Stoumpos, Constantinos C.

AU - Kontsevoi, Oleg Y.

AU - Freeman, Arthur J

AU - Kanatzidis, Mercouri G

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N2 - New quaternary thioiodides Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 have been synthesized by isothermal heating as well as chemical vapor transport. Pb2BiS2I3 and Sn2BiS2I3 crystallize in the space group, Cmcm, with unit cell parameters a = 4.3214 (9), b = 14.258 (3), and c = 16.488 (3) Å a = 4.2890 (6), b = 14.121(2), and c = 16.414 (3) Å, respectively. Sn2BiSI5 adopts a unique crystal structure that crystallizes in C2/m with cell parameters a = 14.175 (3), b = 4.3985 (9), c = 21.625 (4) Å, and β = 98.90(3)°. The crystal structures of Pb2BiS2I3 and Sn2BiS2I3 are strongly anisotropic and can be described as three-dimensional networks that are composed of parallel infinite ribbons of [M4S2I4] (M = Pb, Sn, Bi) running along the crystallographic c-axis. The crystal structure of Sn2BiSI5 is a homologue of the M2BiS2I3 (M = Pb, Sn) which has two successive ribbons of [M4S2I4] separated by two interstitial (Sn1-xBixI6) octahedral units. These compounds were characterized by scanning electron microscopy, differential thermal analysis, and X-ray photoelectron spectroscopy. Pb2SbS2I3, Pb2BiS2I3, "Pb2Sb1-xBixS2I3" (x ∼ 0.4), Sn2BiS2I3 and Sn2BiSI5 are highly resistive and exhibit electrical resistivities of 3.0 G cm, 100 M cm, 65 M cm, 1.2 M cm, and 34 M cm, respectively, at room temperature. Pb2BiS2I3, Sn2BiS2I3, Pb2SbS2I3, "Pb2Sb1-xBixS2I3" (x ∼ 0.4), and Sn2BiSI5 are semiconductors with bandgaps of 1.60, 1.22, 1.92, 1.66, and 1.32 eV, respectively. The electronic band structures of Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5, calculated using density functional theory, show that all compounds are direct bandgap semiconductors.

AB - New quaternary thioiodides Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5 have been synthesized by isothermal heating as well as chemical vapor transport. Pb2BiS2I3 and Sn2BiS2I3 crystallize in the space group, Cmcm, with unit cell parameters a = 4.3214 (9), b = 14.258 (3), and c = 16.488 (3) Å a = 4.2890 (6), b = 14.121(2), and c = 16.414 (3) Å, respectively. Sn2BiSI5 adopts a unique crystal structure that crystallizes in C2/m with cell parameters a = 14.175 (3), b = 4.3985 (9), c = 21.625 (4) Å, and β = 98.90(3)°. The crystal structures of Pb2BiS2I3 and Sn2BiS2I3 are strongly anisotropic and can be described as three-dimensional networks that are composed of parallel infinite ribbons of [M4S2I4] (M = Pb, Sn, Bi) running along the crystallographic c-axis. The crystal structure of Sn2BiSI5 is a homologue of the M2BiS2I3 (M = Pb, Sn) which has two successive ribbons of [M4S2I4] separated by two interstitial (Sn1-xBixI6) octahedral units. These compounds were characterized by scanning electron microscopy, differential thermal analysis, and X-ray photoelectron spectroscopy. Pb2SbS2I3, Pb2BiS2I3, "Pb2Sb1-xBixS2I3" (x ∼ 0.4), Sn2BiS2I3 and Sn2BiSI5 are highly resistive and exhibit electrical resistivities of 3.0 G cm, 100 M cm, 65 M cm, 1.2 M cm, and 34 M cm, respectively, at room temperature. Pb2BiS2I3, Sn2BiS2I3, Pb2SbS2I3, "Pb2Sb1-xBixS2I3" (x ∼ 0.4), and Sn2BiSI5 are semiconductors with bandgaps of 1.60, 1.22, 1.92, 1.66, and 1.32 eV, respectively. The electronic band structures of Pb2BiS2I3, Sn2BiS2I3, and Sn2BiSI5, calculated using density functional theory, show that all compounds are direct bandgap semiconductors.

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